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Isopropylparaben

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Name

Isopropylparaben

EINECS 224-069-3
CAS No. 4191-73-5 Density 1.132 g/cm3
PSA N/A LogP N/A
Solubility 1.204g/L Melting Point 84-86 °C
Formula C10H12O3 Boiling Point 286.9 °C at 760 mmHg
Molecular Weight 180.203 Flash Point 120.4 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4191-73-5 (Isopropylparaben) Hazard Symbols IrritantXi
Synonyms

Benzoicacid, p-hydroxy-, isopropyl ester (6CI,7CI,8CI);4-Hydroxybenzoic acidisopropyl ester;Isopropyl 4-hydroxybenzoate;Isopropyl p-hydroxybenzoate;p-Hydroxybenzoic acid isopropyl ester;propan-2-yl 4-hydroxybenzoate;benzoic acid, 4-hydroxy-, 1-methylethyl ester;Benzoic acid, 4-hydroxy-, 1-methylethyl ester (9CI);isopropyl 4-hydroxybenzoate;Isopropylhydroxybenzoate;

Article Data 18

Isopropylparaben Specification

The Benzoic acid,4-hydroxy-, 1-methylethyl ester, with the CAS registry number 4191-73-5 and EINECS registry number 224-069-3, has the systematic name and IUPAC name of propan-2-yl 4-hydroxybenzoate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C10H12O3. What's more, it should be stored at 0-6°C.

The characteristics of Benzoic acid,4-hydroxy-, 1-methylethyl ester are as followings: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 71.5; (6)ACD/BCF (pH 7.4): 65.06; (7)ACD/KOC (pH 5.5): 739.23; (8)ACD/KOC (pH 7.4): 672.67; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 49.13 cm3; (15)Molar Volume: 159.1 cm3; (16)Polarizability: 19.47×10-24cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.132 g/cm3; (19)Flash Point: 120.4 °C; (20)Enthalpy of Vaporization: 54.72 kJ/mol; (21)Boiling Point: 286.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00148 mmHg at 25°C.

Uses of Benzoic acid,4-hydroxy-, 1-methylethyl ester: It can react with 1-bromo-4-methyl-benzene to produce 4-p-tolyloxy-benzoic acid isopropyl ester. The reaction time is 47 hours with temperature of 120°C, and the yield is about 51%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)C)c1ccc(O)cc1
(2)InChI: InChI=1/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
(3)InChIKey: CMHMMKSPYOOVGI-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 1900mg/kg (1900mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 128, Pg. 135, 1960

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